# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2039526'
loop_
_audit_author_name
_audit_author_address
'shah nawaz'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H32 N4 O'
_chemical_formula_sum            'C43 H34 N4 O'
_chemical_formula_weight         622.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8089(13)
_cell_length_b                   17.8043(12)
_cell_length_c                   21.9597(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7353.8(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    220.0
_cell_measurement_theta_max      25.691
_cell_measurement_theta_min      2.433
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9514.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            148677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5752
_reflns_number_total             8472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.71038(7) 0.35677(7) 0.82019(6) 0.0424(3) Uani 1 1 d . . . . .
N002 N 0.73686(7) 0.52711(7) 0.81576(6) 0.0274(3) Uani 1 1 d . . . . .
N003 N 0.82528(7) 0.47665(7) 0.65317(6) 0.0296(3) Uani 1 1 d . . . . .
N004 N 0.80520(7) 0.37023(7) 0.88656(6) 0.0328(3) Uani 1 1 d . . . . .
N005 N 0.85553(7) 0.42615(7) 0.90071(6) 0.0319(3) Uani 1 1 d . . . . .
C006 C 0.81955(8) 0.46031(8) 0.75342(7) 0.0252(3) Uani 1 1 d . . . . .
C007 C 0.78574(8) 0.49053(8) 0.70474(7) 0.0254(3) Uani 1 1 d . . . . .
C008 C 0.88326(8) 0.42411(8) 0.73188(7) 0.0267(3) Uani 1 1 d . . . . .
C009 C 0.84763(8) 0.48144(9) 0.86351(7) 0.0275(3) Uani 1 1 d . . . . .
C00A C 0.72608(8) 0.61622(8) 0.69249(7) 0.0264(3) Uani 1 1 d . . . . .
C00B C 0.62116(8) 0.57199(8) 0.78460(7) 0.0267(3) Uani 1 1 d . . . . .
C00C C 0.68139(8) 0.51922(8) 0.76899(7) 0.0256(3) Uani 1 1 d . . . . .
H00C H 0.663001 0.467163 0.770616 0.031 Uiso 1 1 calc R U . . .
C00D C 0.79023(8) 0.46735(9) 0.81669(7) 0.0257(3) Uani 1 1 d . . . . .
C00E C 0.88505(8) 0.43655(8) 0.66871(7) 0.0288(4) Uani 1 1 d . . . . .
C00F C 0.67144(8) 0.49430(8) 0.65273(7) 0.0277(4) Uani 1 1 d . . . . .
C00G C 0.71573(8) 0.53227(8) 0.70387(7) 0.0251(3) Uani 1 1 d . . . . .
C00H C 0.89387(8) 0.54755(9) 0.86794(7) 0.0281(4) Uani 1 1 d . . . . .
C00I C 0.66815(9) 0.66158(9) 0.67814(7) 0.0303(4) Uani 1 1 d . . . . .
H00I H 0.623519 0.639387 0.671291 0.036 Uiso 1 1 calc R U . . .
C00J C 0.76136(9) 0.39108(9) 0.83932(7) 0.0297(4) Uani 1 1 d . . . . .
C00K C 0.80040(10) 0.30764(9) 0.92640(7) 0.0357(4) Uani 1 1 d . . . . .
C00L C 0.93824(9) 0.38287(9) 0.75875(8) 0.0333(4) Uani 1 1 d . . . . .
H00L H 0.938011 0.373194 0.800833 0.040 Uiso 1 1 calc R U . . .
C00M C 0.55161(9) 0.55100(10) 0.77182(8) 0.0347(4) Uani 1 1 d . . . . .
H00M H 0.542574 0.504621 0.752891 0.042 Uiso 1 1 calc R U . . .
C00N C 0.95784(9) 0.54303(10) 0.89975(8) 0.0367(4) Uani 1 1 d . . . . .
H00N H 0.972068 0.497148 0.917078 0.044 Uiso 1 1 calc R U . . .
C00O C 0.67512(10) 0.73853(9) 0.67379(8) 0.0372(4) Uani 1 1 d . . . . .
H00O H 0.635228 0.768124 0.664330 0.045 Uiso 1 1 calc R U . . .
C00P C 0.63278(9) 0.64045(9) 0.81284(7) 0.0345(4) Uani 1 1 d . . . . .
H00P H 0.679497 0.655629 0.821750 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.63357(9) 0.42857(9) 0.66189(8) 0.0364(4) Uani 1 1 d . . . . .
H00Q H 0.630180 0.408486 0.701370 0.044 Uiso 1 1 calc R U . . .
C00R C 0.79115(9) 0.65094(9) 0.70085(8) 0.0350(4) Uani 1 1 d . . . . .
H00R H 0.831397 0.621705 0.709909 0.042 Uiso 1 1 calc R U . . .
C00S C 0.67652(10) 0.52055(10) 0.59316(8) 0.0365(4) Uani 1 1 d . . . . .
H00S H 0.702061 0.564888 0.585307 0.044 Uiso 1 1 calc R U . . .
C00T C 0.94035(9) 0.41054(9) 0.63228(8) 0.0380(4) Uani 1 1 d . . . . .
H00T H 0.940948 0.419629 0.590113 0.046 Uiso 1 1 calc R U . . .
C00U C 0.99406(10) 0.37107(9) 0.66015(9) 0.0414(4) Uani 1 1 d . . . . .
H00U H 1.032432 0.353423 0.636753 0.050 Uiso 1 1 calc R U . . .
C00V C 0.99254(9) 0.35676(9) 0.72273(9) 0.0402(4) Uani 1 1 d . . . . .
H00V H 1.029439 0.328694 0.740504 0.048 Uiso 1 1 calc R U . . .
C00W C 0.87426(9) 0.61611(9) 0.84277(8) 0.0379(4) Uani 1 1 d . . . . .
H00W H 0.831209 0.620208 0.821282 0.045 Uiso 1 1 calc R U . . .
C00X C 0.73999(10) 0.77229(10) 0.68318(9) 0.0450(5) Uani 1 1 d . . . . .
H00X H 0.744644 0.824770 0.680796 0.054 Uiso 1 1 calc R U . . .
C00Y C 1.00037(9) 0.60581(11) 0.90589(9) 0.0446(5) Uani 1 1 d . . . . .
H00Y H 1.043340 0.602427 0.927577 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.98045(10) 0.67309(11) 0.88061(9) 0.0457(5) Uani 1 1 d . . . . .
H00Z H 1.009804 0.715504 0.884864 0.055 Uiso 1 1 calc R U . . .
C010 C 0.60645(11) 0.41853(11) 0.55582(9) 0.0483(5) Uani 1 1 d . . . . .
H010 H 0.584447 0.393082 0.523395 0.058 Uiso 1 1 calc R U . . .
C011 C 0.64481(11) 0.48283(11) 0.54532(8) 0.0462(5) Uani 1 1 d . . . . .
H011 H 0.649542 0.501278 0.505416 0.055 Uiso 1 1 calc R U . . .
C012 C 0.57669(10) 0.68659(10) 0.82804(9) 0.0453(5) Uani 1 1 d . . . . .
H012 H 0.585378 0.732728 0.847472 0.054 Uiso 1 1 calc R U . . .
C013 C 0.91763(10) 0.67837(10) 0.84912(9) 0.0443(5) Uani 1 1 d . . . . .
H013 H 0.904020 0.724463 0.831799 0.053 Uiso 1 1 calc R U . . .
C014 C 0.60065(11) 0.39193(10) 0.61410(8) 0.0456(5) Uani 1 1 d . . . . .
H014 H 0.573979 0.348273 0.621697 0.055 Uiso 1 1 calc R U . . .
C015 C 0.49566(10) 0.59769(11) 0.78668(9) 0.0474(5) Uani 1 1 d . . . . .
H015 H 0.448824 0.583183 0.777489 0.057 Uiso 1 1 calc R U . . .
C016 C 0.79779(10) 0.72801(10) 0.69609(9) 0.0464(5) Uani 1 1 d . . . . .
H016 H 0.842539 0.750446 0.701767 0.056 Uiso 1 1 calc R U . . .
C017 C 0.50824(10) 0.66549(11) 0.81495(9) 0.0489(5) Uani 1 1 d . . . . .
H017 H 0.470081 0.697136 0.825226 0.059 Uiso 1 1 calc R U . . .
C018 C 0.75047(11) 0.25214(11) 0.91714(9) 0.0493(5) Uani 1 1 d . . . . .
H018 H 0.719286 0.255032 0.883772 0.059 Uiso 1 1 calc R U . . .
C01A C 0.84712(13) 0.30215(11) 0.97451(9) 0.0597(6) Uani 1 1 d . . . . .
H01A H 0.882086 0.339110 0.980628 0.072 Uiso 1 1 calc R U . . .
C01B C 0.74634(13) 0.19224(12) 0.95700(10) 0.0619(6) Uani 1 1 d . . . . .
H01B H 0.712056 0.154621 0.950706 0.074 Uiso 1 1 calc R U . . .
C01C C 0.79173(16) 0.18716(13) 1.00560(11) 0.0718(7) Uani 1 1 d . . . . .
H01C H 0.788371 0.146733 1.032980 0.086 Uiso 1 1 calc R U . . .
C01D C 0.84192(16) 0.24162(14) 1.01370(11) 0.0808(9) Uani 1 1 d . . . . .
H01D H 0.873649 0.237884 1.046636 0.097 Uiso 1 1 calc R U . . .
H002 H 0.7180(10) 0.5299(10) 0.8528(9) 0.045(5) Uiso 1 1 d . . . . .
H003 H 0.8139(10) 0.4903(11) 0.6157(10) 0.051(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00J 1.2121(19) . ?
N002 C00C 1.4708(19) . ?
N002 C00D 1.463(2) . ?
N002 H002 0.889(19) . ?
N003 C007 1.377(2) . ?
N003 C00E 1.375(2) . ?
N003 H003 0.88(2) . ?
N004 N005 1.4087(18) . ?
N004 C00J 1.376(2) . ?
N004 C00K 1.420(2) . ?
N005 C009 1.2878(19) . ?
C006 C007 1.355(2) . ?
C006 C008 1.441(2) . ?
C006 C00D 1.500(2) . ?
C007 C00G 1.512(2) . ?
C008 C00E 1.405(2) . ?
C008 C00L 1.399(2) . ?
C009 C00D 1.512(2) . ?
C009 C00H 1.467(2) . ?
C00A C00G 1.528(2) . ?
C00A C00I 1.392(2) . ?
C00A C00R 1.383(2) . ?
C00B C00C 1.511(2) . ?
C00B C00M 1.389(2) . ?
C00B C00P 1.385(2) . ?
C00C H00C 0.9900 . ?
C00C C00G 1.586(2) . ?
C00D C00J 1.545(2) . ?
C00E C00T 1.391(2) . ?
C00F C00G 1.553(2) . ?
C00F C00Q 1.385(2) . ?
C00F C00S 1.392(2) . ?
C00H C00N 1.394(2) . ?
C00H C00W 1.390(2) . ?
C00I H00I 0.9400 . ?
C00I C00O 1.380(2) . ?
C00K C018 1.378(2) . ?
C00K C01A 1.378(3) . ?
C00L H00L 0.9400 . ?
C00L C00V 1.373(2) . ?
C00M H00M 0.9400 . ?
C00M C015 1.380(2) . ?
C00N H00N 0.9400 . ?
C00N C00Y 1.381(2) . ?
C00O H00O 0.9400 . ?
C00O C00X 1.376(2) . ?
C00P H00P 0.9400 . ?
C00P C012 1.378(2) . ?
C00Q H00Q 0.9400 . ?
C00Q C014 1.382(2) . ?
C00R H00R 0.9400 . ?
C00R C016 1.382(2) . ?
C00S H00S 0.9400 . ?
C00S C011 1.382(2) . ?
C00T H00T 0.9400 . ?
C00T C00U 1.374(3) . ?
C00U H00U 0.9400 . ?
C00U C00V 1.398(3) . ?
C00V H00V 0.9400 . ?
C00W H00W 0.9400 . ?
C00W C013 1.383(2) . ?
C00X H00X 0.9400 . ?
C00X C016 1.372(2) . ?
C00Y H00Y 0.9400 . ?
C00Y C00Z 1.372(3) . ?
C00Z H00Z 0.9400 . ?
C00Z C013 1.372(3) . ?
C010 H010 0.9400 . ?
C010 C011 1.373(3) . ?
C010 C014 1.369(3) . ?
C011 H011 0.9400 . ?
C012 H012 0.9400 . ?
C012 C017 1.372(3) . ?
C013 H013 0.9400 . ?
C014 H014 0.9400 . ?
C015 H015 0.9400 . ?
C015 C017 1.378(3) . ?
C016 H016 0.9400 . ?
C017 H017 0.9400 . ?
C018 H018 0.9400 . ?
C018 C01B 1.382(3) . ?
C01A H01A 0.9400 . ?
C01A C01D 1.383(3) . ?
C01B H01B 0.9400 . ?
C01B C01C 1.370(3) . ?
C01C H01C 0.9400 . ?
C01C C01D 1.365(3) . ?
C01D H01D 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C N002 H002 111.2(12) . . ?
C00D N002 C00C 115.28(12) . . ?
C00D N002 H002 107.5(12) . . ?
C007 N003 H003 125.8(13) . . ?
C00E N003 C007 109.31(13) . . ?
C00E N003 H003 124.9(13) . . ?
N005 N004 C00K 117.50(13) . . ?
C00J N004 N005 112.23(13) . . ?
C00J N004 C00K 129.66(14) . . ?
C009 N005 N004 108.83(13) . . ?
C007 C006 C008 108.00(13) . . ?
C007 C006 C00D 121.65(14) . . ?
C008 C006 C00D 130.35(14) . . ?
N003 C007 C00G 123.23(14) . . ?
C006 C007 N003 108.90(14) . . ?
C006 C007 C00G 127.87(14) . . ?
C00E C008 C006 105.88(13) . . ?
C00L C008 C006 135.33(15) . . ?
C00L C008 C00E 118.79(14) . . ?
N005 C009 C00D 112.77(14) . . ?
N005 C009 C00H 120.19(14) . . ?
C00H C009 C00D 126.99(14) . . ?
C00I C00A C00G 120.31(14) . . ?
C00R C00A C00G 121.88(14) . . ?
C00R C00A C00I 117.59(15) . . ?
C00M C00B C00C 119.53(14) . . ?
C00P C00B C00C 122.04(14) . . ?
C00P C00B C00M 118.41(15) . . ?
N002 C00C C00B 108.30(12) . . ?
N002 C00C H00C 108.2 . . ?
N002 C00C C00G 109.07(12) . . ?
C00B C00C H00C 108.2 . . ?
C00B C00C C00G 114.75(12) . . ?
C00G C00C H00C 108.2 . . ?
N002 C00D C006 107.47(12) . . ?
N002 C00D C009 112.26(12) . . ?
N002 C00D C00J 113.75(13) . . ?
C006 C00D C009 112.40(13) . . ?
C006 C00D C00J 110.72(13) . . ?
C009 C00D C00J 100.26(12) . . ?
N003 C00E C008 107.89(13) . . ?
N003 C00E C00T 129.90(16) . . ?
C00T C00E C008 122.21(15) . . ?
C00Q C00F C00G 122.60(14) . . ?
C00Q C00F C00S 117.09(15) . . ?
C00S C00F C00G 119.76(14) . . ?
C007 C00G C00A 111.83(13) . . ?
C007 C00G C00C 105.74(12) . . ?
C007 C00G C00F 105.21(12) . . ?
C00A C00G C00C 110.04(12) . . ?
C00A C00G C00F 112.08(12) . . ?
C00F C00G C00C 111.70(12) . . ?
C00N C00H C009 119.92(15) . . ?
C00W C00H C009 121.40(15) . . ?
C00W C00H C00N 118.64(15) . . ?
C00A C00I H00I 119.4 . . ?
C00O C00I C00A 121.16(16) . . ?
C00O C00I H00I 119.4 . . ?
O001 C00J N004 126.82(15) . . ?
O001 C00J C00D 127.56(15) . . ?
N004 C00J C00D 105.62(13) . . ?
C018 C00K N004 121.01(16) . . ?
C01A C00K N004 119.19(16) . . ?
C01A C00K C018 119.79(17) . . ?
C008 C00L H00L 120.5 . . ?
C00V C00L C008 118.98(16) . . ?
C00V C00L H00L 120.5 . . ?
C00B C00M H00M 119.7 . . ?
C015 C00M C00B 120.55(17) . . ?
C015 C00M H00M 119.7 . . ?
C00H C00N H00N 119.9 . . ?
C00Y C00N C00H 120.15(17) . . ?
C00Y C00N H00N 119.9 . . ?
C00I C00O H00O 119.7 . . ?
C00X C00O C00I 120.51(16) . . ?
C00X C00O H00O 119.7 . . ?
C00B C00P H00P 119.6 . . ?
C012 C00P C00B 120.82(16) . . ?
C012 C00P H00P 119.6 . . ?
C00F C00Q H00Q 119.4 . . ?
C014 C00Q C00F 121.27(17) . . ?
C014 C00Q H00Q 119.4 . . ?
C00A C00R H00R 119.5 . . ?
C016 C00R C00A 120.90(16) . . ?
C016 C00R H00R 119.5 . . ?
C00F C00S H00S 119.3 . . ?
C011 C00S C00F 121.42(17) . . ?
C011 C00S H00S 119.3 . . ?
C00E C00T H00T 121.2 . . ?
C00U C00T C00E 117.62(17) . . ?
C00U C00T H00T 121.2 . . ?
C00T C00U H00U 119.5 . . ?
C00T C00U C00V 121.06(16) . . ?
C00V C00U H00U 119.5 . . ?
C00L C00V C00U 121.32(17) . . ?
C00L C00V H00V 119.3 . . ?
C00U C00V H00V 119.3 . . ?
C00H C00W H00W 119.8 . . ?
C013 C00W C00H 120.48(17) . . ?
C013 C00W H00W 119.8 . . ?
C00O C00X H00X 120.6 . . ?
C016 C00X C00O 118.86(16) . . ?
C016 C00X H00X 120.6 . . ?
C00N C00Y H00Y 119.7 . . ?
C00Z C00Y C00N 120.59(17) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00Y C00Z H00Z 120.0 . . ?
C013 C00Z C00Y 119.91(17) . . ?
C013 C00Z H00Z 120.0 . . ?
C011 C010 H010 120.4 . . ?
C014 C010 H010 120.4 . . ?
C014 C010 C011 119.18(17) . . ?
C00S C011 H011 119.9 . . ?
C010 C011 C00S 120.29(17) . . ?
C010 C011 H011 119.9 . . ?
C00P C012 H012 119.9 . . ?
C017 C012 C00P 120.30(18) . . ?
C017 C012 H012 119.9 . . ?
C00W C013 H013 119.9 . . ?
C00Z C013 C00W 120.24(18) . . ?
C00Z C013 H013 119.9 . . ?
C00Q C014 H014 119.6 . . ?
C010 C014 C00Q 120.72(18) . . ?
C010 C014 H014 119.6 . . ?
C00M C015 H015 119.9 . . ?
C017 C015 C00M 120.22(18) . . ?
C017 C015 H015 119.9 . . ?
C00R C016 H016 119.5 . . ?
C00X C016 C00R 120.96(17) . . ?
C00X C016 H016 119.5 . . ?
C012 C017 C015 119.71(17) . . ?
C012 C017 H017 120.1 . . ?
C015 C017 H017 120.1 . . ?
C00K C018 H018 120.1 . . ?
C00K C018 C01B 119.88(19) . . ?
C01B C018 H018 120.1 . . ?
C00K C01A H01A 120.4 . . ?
C00K C01A C01D 119.2(2) . . ?
C01D C01A H01A 120.4 . . ?
C018 C01B H01B 119.7 . . ?
C01C C01B C018 120.6(2) . . ?
C01C C01B H01B 119.7 . . ?
C01B C01C H01C 120.5 . . ?
C01D C01C C01B 119.1(2) . . ?
C01D C01C H01C 120.5 . . ?
C01A C01D H01D 119.3 . . ?
C01C C01D C01A 121.4(2) . . ?
C01C C01D H01D 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C00C C00G C007 42.72(15) . . . . ?
N002 C00C C00G C00A -78.21(15) . . . . ?
N002 C00C C00G C00F 156.65(12) . . . . ?
N002 C00D C00J O001 54.0(2) . . . . ?
N002 C00D C00J N004 -125.30(14) . . . . ?
N003 C007 C00G C00A -72.65(18) . . . . ?
N003 C007 C00G C00C 167.59(14) . . . . ?
N003 C007 C00G C00F 49.25(18) . . . . ?
N003 C00E C00T C00U -179.72(16) . . . . ?
N004 N005 C009 C00D -2.02(18) . . . . ?
N004 N005 C009 C00H -179.67(13) . . . . ?
N004 C00K C018 C01B -179.23(19) . . . . ?
N004 C00K C01A C01D 179.3(2) . . . . ?
N005 N004 C00J O001 -174.56(17) . . . . ?
N005 N004 C00J C00D 4.73(17) . . . . ?
N005 N004 C00K C018 177.24(16) . . . . ?
N005 N004 C00K C01A -3.6(2) . . . . ?
N005 C009 C00D N002 125.66(15) . . . . ?
N005 C009 C00D C006 -113.04(15) . . . . ?
N005 C009 C00D C00J 4.57(17) . . . . ?
N005 C009 C00H C00N 17.9(2) . . . . ?
N005 C009 C00H C00W -159.76(16) . . . . ?
C006 C007 C00G C00A 108.25(18) . . . . ?
C006 C007 C00G C00C -11.5(2) . . . . ?
C006 C007 C00G C00F -129.85(16) . . . . ?
C006 C008 C00E N003 -1.03(16) . . . . ?
C006 C008 C00E C00T 178.83(15) . . . . ?
C006 C008 C00L C00V -179.38(17) . . . . ?
C006 C00D C00J O001 -67.2(2) . . . . ?
C006 C00D C00J N004 113.56(14) . . . . ?
C007 N003 C00E C008 0.42(17) . . . . ?
C007 N003 C00E C00T -179.43(16) . . . . ?
C007 C006 C008 C00E 1.29(17) . . . . ?
C007 C006 C008 C00L -178.53(17) . . . . ?
C007 C006 C00D N002 -16.3(2) . . . . ?
C007 C006 C00D C009 -140.31(15) . . . . ?
C007 C006 C00D C00J 108.47(16) . . . . ?
C008 C006 C007 N003 -1.06(17) . . . . ?
C008 C006 C007 C00G 178.15(14) . . . . ?
C008 C006 C00D N002 163.56(15) . . . . ?
C008 C006 C00D C009 39.6(2) . . . . ?
C008 C006 C00D C00J -71.7(2) . . . . ?
C008 C00E C00T C00U 0.5(2) . . . . ?
C008 C00L C00V C00U 0.5(2) . . . . ?
C009 C00D C00J O001 173.99(17) . . . . ?
C009 C00D C00J N004 -5.29(15) . . . . ?
C009 C00H C00N C00Y -177.70(16) . . . . ?
C009 C00H C00W C013 177.95(16) . . . . ?
C00A C00I C00O C00X 0.5(3) . . . . ?
C00A C00R C016 C00X 0.3(3) . . . . ?
C00B C00C C00G C007 164.41(13) . . . . ?
C00B C00C C00G C00A 43.48(17) . . . . ?
C00B C00C C00G C00F -81.67(16) . . . . ?
C00B C00M C015 C017 -0.6(3) . . . . ?
C00B C00P C012 C017 -0.5(3) . . . . ?
C00C N002 C00D C006 52.75(17) . . . . ?
C00C N002 C00D C009 176.84(13) . . . . ?
C00C N002 C00D C00J -70.19(17) . . . . ?
C00C C00B C00M C015 178.81(16) . . . . ?
C00C C00B C00P C012 -178.23(16) . . . . ?
C00D N002 C00C C00B 165.02(13) . . . . ?
C00D N002 C00C C00G -69.46(16) . . . . ?
C00D C006 C007 N003 178.84(13) . . . . ?
C00D C006 C007 C00G -2.0(2) . . . . ?
C00D C006 C008 C00E -178.60(15) . . . . ?
C00D C006 C008 C00L 1.6(3) . . . . ?
C00D C009 C00H C00N -159.34(15) . . . . ?
C00D C009 C00H C00W 23.0(2) . . . . ?
C00E N003 C007 C006 0.42(18) . . . . ?
C00E N003 C007 C00G -178.84(14) . . . . ?
C00E C008 C00L C00V 0.8(2) . . . . ?
C00E C00T C00U C00V 0.9(3) . . . . ?
C00F C00Q C014 C010 2.0(3) . . . . ?
C00F C00S C011 C010 0.9(3) . . . . ?
C00G C00A C00I C00O 173.34(15) . . . . ?
C00G C00A C00R C016 -173.62(16) . . . . ?
C00G C00F C00Q C014 -173.27(16) . . . . ?
C00G C00F C00S C011 172.08(16) . . . . ?
C00H C009 C00D N002 -56.9(2) . . . . ?
C00H C009 C00D C006 64.4(2) . . . . ?
C00H C009 C00D C00J -177.98(15) . . . . ?
C00H C00N C00Y C00Z -0.3(3) . . . . ?
C00H C00W C013 C00Z -0.3(3) . . . . ?
C00I C00A C00G C007 167.27(14) . . . . ?
C00I C00A C00G C00C -75.53(17) . . . . ?
C00I C00A C00G C00F 49.40(19) . . . . ?
C00I C00A C00R C016 1.1(2) . . . . ?
C00I C00O C00X C016 0.9(3) . . . . ?
C00J N004 N005 C009 -1.89(18) . . . . ?
C00J N004 C00K C018 7.0(3) . . . . ?
C00J N004 C00K C01A -173.78(18) . . . . ?
C00K N004 N005 C009 -173.75(14) . . . . ?
C00K N004 C00J O001 -3.9(3) . . . . ?
C00K N004 C00J C00D 175.34(16) . . . . ?
C00K C018 C01B C01C -0.4(4) . . . . ?
C00K C01A C01D C01C 0.2(4) . . . . ?
C00L C008 C00E N003 178.83(14) . . . . ?
C00L C008 C00E C00T -1.3(2) . . . . ?
C00M C00B C00C N002 -145.40(15) . . . . ?
C00M C00B C00C C00G 92.49(17) . . . . ?
C00M C00B C00P C012 0.1(3) . . . . ?
C00M C015 C017 C012 0.3(3) . . . . ?
C00N C00H C00W C013 0.2(3) . . . . ?
C00N C00Y C00Z C013 0.3(3) . . . . ?
C00O C00X C016 C00R -1.3(3) . . . . ?
C00P C00B C00C N002 33.0(2) . . . . ?
C00P C00B C00C C00G -89.14(18) . . . . ?
C00P C00B C00M C015 0.4(2) . . . . ?
C00P C012 C017 C015 0.2(3) . . . . ?
C00Q C00F C00G C007 82.18(18) . . . . ?
C00Q C00F C00G C00A -156.07(15) . . . . ?
C00Q C00F C00G C00C -32.1(2) . . . . ?
C00Q C00F C00S C011 0.3(3) . . . . ?
C00R C00A C00G C007 -18.2(2) . . . . ?
C00R C00A C00G C00C 99.01(17) . . . . ?
C00R C00A C00G C00F -136.06(15) . . . . ?
C00R C00A C00I C00O -1.4(2) . . . . ?
C00S C00F C00G C007 -89.10(17) . . . . ?
C00S C00F C00G C00A 32.6(2) . . . . ?
C00S C00F C00G C00C 156.65(14) . . . . ?
C00S C00F C00Q C014 -1.8(2) . . . . ?
C00T C00U C00V C00L -1.4(3) . . . . ?
C00W C00H C00N C00Y 0.1(2) . . . . ?
C00Y C00Z C013 C00W 0.0(3) . . . . ?
C011 C010 C014 C00Q -0.8(3) . . . . ?
C014 C010 C011 C00S -0.7(3) . . . . ?
C018 C00K C01A C01D -1.5(3) . . . . ?
C018 C01B C01C C01D -0.9(4) . . . . ?
C01A C00K C018 C01B 1.6(3) . . . . ?
C01B C01C C01D C01A 1.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 378.8 101.7 ?
2 0.000 0.500 0.500 378.8 101.7 ?
3 0.500 0.000 0.500 378.8 101.7 ?
4 0.500 0.500 0.000 378.8 101.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
